Compound Detail
CHEMBL4555508
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CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4555508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUYXJJVZAWSEPB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.80
ALogP
4
HBA
3
HBD
67.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.55
EC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 7.55 | 7.55 | 27.9 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 27.9 | nM | 7.55 | Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incu... | 31472474 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 81.0 | nM | 7.09 | Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed a... | 31472474 |
| Mu-type opioid receptor | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells i... | 31472474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31472474 | 10.1016/j.ejmech.2019.111634 | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 31472474 | 10.1016/j.ejmech.2019.111634 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine